MMsINC Database Search


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MMsINC code: MMs01943341

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(C)c1cc2c([nH]c(C(=O)N3CCc4c(C3)cccc4)c2C)cc1

InChI:

InChI=1/C20H20N2O2/c1-13-17-11-16(24-2)7-8-18(17)21-19(13)20(23)22-10-9-14-5-3-4-6-15(14)12-22/h3-8,11,21H,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3519 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.03046	SlogP: 3.94979	Reactive groups: 0

Topological Properties
Globularity: 0.107115	Sterimol/B1: 2.3006	Sterimol/B2: 2.56006	Sterimol/B3: 5.97617
Sterimol/B4: 7.64345	Sterimol/L: 16.3783

Surface and Volume Properties
Accessible surface: 567.815	Positive charged surface: 368.377	Negative charged surface: 194.592	Volume: 319
Hydrophobic surface: 501.708	Hydrophilic surface: 66.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.